(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H25ClN6O — CID 122350433

IUPAC(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(C)n2)c1
InChIInChI=1S/C24H25ClN6O/c1-17-9-10-26-21(15-17)29-22-16-23(28-18(2)27-22)30-11-13-31(14-12-30)24(32)8-5-19-3-6-20(25)7-4-19/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28,29)/b8-5+
InChIKeyNWRNVTRFUUBQHX-VMPITWQZSA-N
MW448.96 g/mol
LogP4.25
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122350433) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122350433
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(C)n2)c1
InChIInChI=1S/C24H25ClN6O/c1-17-9-10-26-21(15-17)29-22-16-23(28-18(2)27-22)30-11-13-31(14-12-30)24(32)8-5-19-3-6-20(25)7-4-19/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28,29)/b8-5+
InChIKeyNWRNVTRFUUBQHX-VMPITWQZSA-N
XLogP4.25
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-fluorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350443
(4-chlorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350169
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122349367
cyclopropyl-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350203
(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350288
(E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122345200
N-(3-chlorophenyl)-4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 71800271
1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122350326
(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350027
(4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350540
[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 122350380
(E)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122349906

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122350433) is (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is Cc1ccnc(Nc2cc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(C)n2)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NWRNVTRFUUBQHX-VMPITWQZSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-17-9-10-26-21(15-17)29-22-16-23(28-18(2)27-22)30-11-13-31(14-12-30)24(32)8-5-19-3-6-20(25)7-4-19/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28,29)/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 448.96 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122350433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).